logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC02628659

 MMsINC code: MMs01260689
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1CNC(=O)\C=C\C(O)=O)-c1ccccc1
InChI:   InChI=1/C21H19N3O4/c1-28-18-9-7-15(8-10-18)21-16(13-22-19(25)11-12-20(26)27)14-24(23-21)17-5-3-2-4-6-17/h2-12,14H,13H2,1H3,(H,22,25)(H,26,27)/b12-11+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=69.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.63214  SlogP: 3.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524401  Sterimol/B1: 2.59433  Sterimol/B2: 3.62391  Sterimol/B3: 4.00081
  Sterimol/B4: 10.2314  Sterimol/L: 17.7991 
 
 Surface and Volume Properties
  Accessible surface: 667.118  Positive charged surface: 375.325  Negative charged surface: 291.793  Volume: 355.375
  Hydrophobic surface: 475.006  Hydrophilic surface: 192.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01260690
ENAMINE-ZINC02628659